MMsINC Database Search


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MMsINC code: MMs03617118

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(\N=C\c1c(O)c(ncc1CO)C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O4S/c1-11-4-6-14(7-5-11)24(22,23)19(3)18-9-15-13(10-20)8-17-12(2)16(15)21/h4-9,20-21H,10H2,1-3H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.838 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -2.06225	SlogP: 1.81734	Reactive groups: 0

Topological Properties
Globularity: 0.123346	Sterimol/B1: 2.24132	Sterimol/B2: 4.28259	Sterimol/B3: 6.44278
Sterimol/B4: 6.60132	Sterimol/L: 15.2063

Surface and Volume Properties
Accessible surface: 589.57	Positive charged surface: 385.395	Negative charged surface: 204.175	Volume: 316.25
Hydrophobic surface: 430.732	Hydrophilic surface: 158.838

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.